Computational Physics
We develop a discontinuous Galerkin (DG) framework for automatically constructing adaptive basis sets for electronic structure calculations. By allowing basis functions to be discontinuous across element interfaces, our approach supports…
This study comprehensively investigates the mechanical stability of intraocular lenses (IOLs) - critical components in cataract surgery - by analyzing their haptic designs. Three commercial models (ALSEE, GF3, and UD613) and five geometric…
Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constrained by long timescales associated with rare events. Enhanced…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
We explore a hybrid technique to quantify the variability in the numerical solutions to a free boundary problem associated with magnetic equilibrium in axisymmetric fusion reactors amidst parameter uncertainties. The method aims at reducing…
Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving physical systems described by partial differential equations (PDEs). However, their accuracy in dynamical systems, particularly those involving sharp…
The problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a powerful way of solving this problem passes through the…
Enhanced sampling simulations make the computational study of rare events feasible. A large family of such methods crucially depends on the definition of some collective variables (CVs) that could provide a low-dimensional representation of…
The primal approach to physics-informed learning is a residual minimization. We argue that residual is, at best, an indirect measure of the error of approximate solution and propose to train with error majorant instead. Since error majorant…
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical reactions, or protein folding. In all these phenomena, the…
The determination of efficient collective variables is crucial to the success of many enhanced sampling methods. As inspired by previous discrimination approaches, we first collect a set of data from the different metastable basins. The…
This workshop report from "Shaping the Digital Future of ErUM Research: Sustainability & Ethics" (Aachen, 2025) reviews progress on sustainability measures in data-intensive ErUM-Data research since the 2023 call-to-action on resource-aware…
In this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduce an SOG splitting of the pressure-related $1/r^3$ kernel,…
Atomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanced sampling approach based on the committor function,…
Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex, unphysical formulas when searching a vast space…
A major challenge in light-matter simulations is bridging the disparate time and length scales of electrodynamics and molecular dynamics. Current computational approaches often rely on heuristic approximations of either the electromagnetic…
The finite difference time domain method is one of the simplest and most popular methods in computational electromagnetics. This work considers two possible ways of generalising it to a meshless setting by employing local radial basis…
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria…
Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…
The design of RFIC often involves exploring a large number of design variations in an invariant background composed of the processing stack and unchanged circuit blocks. Conventional electromagnetic solvers require a full-domain simulation…